MMsINC Database Search


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MMsINC code: MMs01867687

Type: Neutral
Formula: C₂₃H₂₁N₄+

SMILES:

[n+]12c([nH]c(-c3c4c([nH]c3)cccc4)c1Nc1ccc(cc1C)C)cccc2

InChI:

InChI=1/C23H20N4/c1-15-10-11-19(16(2)13-15)25-23-22(26-21-9-5-6-12-27(21)23)18-14-24-20-8-4-3-7-17(18)20/h3-14,24-25H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.503 kcal/mol

Physical Properties
Molecular Weight: 353.449 g/mol	logS: -6.83395	SlogP: 5.26214	Reactive groups: 0

Topological Properties
Globularity: 0.266187	Sterimol/B1: 2.52561	Sterimol/B2: 3.47894	Sterimol/B3: 5.55672
Sterimol/B4: 10.6197	Sterimol/L: 14.3362

Surface and Volume Properties
Accessible surface: 622.03	Positive charged surface: 386.568	Negative charged surface: 233.428	Volume: 358.5
Hydrophobic surface: 531.954	Hydrophilic surface: 90.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.